tembotrione C17H16ClF3O6S structure

C17H16ClF3O6S structure
Molecular Formula C17H16ClF3O6S
Average mass 440.819 Da
Density 1.5±0.1 g/cm3
Boiling Point 612.9±55.0 °C at 760 mmHg
Flash Point 324.4±31.5 °C
Molar Refractivity 91.7±0.4 cm3
Polarizability 36.4±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 302.3±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 612.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.519
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 103 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 302.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 512.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method)
Subcooled liquid VP: 1.35E-008 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.654
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8933.5 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.02E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.458E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: -14.609 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.609
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4920
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4293 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6956 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1041
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5715
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.8E-006 Pa (1.35E-008 mm Hg)
Log Koa (Koawin est ): 17.609
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67 
Octanol/air (Koa) model: 9.98E+004 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984 
Mackay model : 0.993 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6758 E-12 cm3/molecule-sec
Half-Life = 1.233 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.794 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 488.8
Log Koc: 2.689 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.771 (BCF = 5.904)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 6.02E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.042E+013 hours (8.508E+011 days)
Half-Life from Model Lake : 2.228E+014 hours (9.282E+012 days)
Removal In Wastewater Treatment:
Total removal: 5.69 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.57 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.21e-008 29.6 1000 
Water 6.84 4.32e+003 1000 
Soil 93 8.64e+003 1000 
Sediment 0.193 3.89e+004 0 
Persistence Time: 6.49e+003 hr

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